Lints.jl provides an interface to the Libint2 molecular integral generation library.
Only the default Libint library is supported, and is distributed as a binary when Lints is installed. Practically speaking, this means that nuclear gradients and Hessians are currently unavailable. This is not a technical issue, it just has not yet been required by the developers. If you want a Libint library with different features, please open an issue and we will take care of it!
Example of using Lints to compute overlap integrals for a molecule with the cc-pVDZ basis set.
using Lints
@lints begin
mol = Lints.Molecule([8,1,1],[[0.0,0.0,0.0],
[1.0,0.0,0.0],
[0.0,1.0,0.0]])
bas = Lints.BasisSet("cc-pVDZ",mol)
S = Lints.make_S(bas)
end
Wrapping the code that uses Lints in @lints begin ... end takes care of initializing and finalizing Libint2 for you.
Technically, only some Lints functions are required to be in an @lints block, but its easiest to remember to just put
all Lints-using code inside of one of these blocks.
| Integral type | Function signature |
|---|---|
| Overlap | make_S(basis::BasisSet) |
| Kinetic | make_T(basis::BasisSet) |
| Nuclear Attraction | make_V(basis::BasisSet) |
| 4 center ERI (mn|rs) | make_ERI4(basis::BasisSet) |
| 3-center ERI (Q|mn) | make_ERI3(basis::BasisSet,dfbasis::BasisSet) |
| 2-center ERI (P|Q) | make_ERI2(basis::BasisSet) |